N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H32N4O2S — CID 2401344

IUPACN-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CCc1ccccc1
InChIInChI=1S/C29H32N4O2S/c1-4-21(2)25-12-8-9-13-26(25)30-27(34)20-36-29-32-31-28(23-14-16-24(35-3)17-15-23)33(29)19-18-22-10-6-5-7-11-22/h5-17,21H,4,18-20H2,1-3H3,(H,30,34)/t21-/m0/s1
InChIKeyDGCKYELBINWAAF-NRFANRHFSA-N
MW500.67 g/mol
LogP6.44
Rot. Bonds11

About N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2401344) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2401344
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC NameN-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CCc1ccccc1
InChIInChI=1S/C29H32N4O2S/c1-4-21(2)25-12-8-9-13-26(25)30-27(34)20-36-29-32-31-28(23-14-16-24(35-3)17-15-23)33(29)19-18-22-10-6-5-7-11-22/h5-17,21H,4,18-20H2,1-3H3,(H,30,34)/t21-/m0/s1
InChIKeyDGCKYELBINWAAF-NRFANRHFSA-N
XLogP6.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2S)-butan-2-yl]phenyl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813603
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
N'-[2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25478256
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239997
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508428
N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4534852
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508423
methyl (2S)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7634291
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3357208
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7876694
N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7876691

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2401344) is N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CCc1ccccc1.
What is the InChIKey of N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DGCKYELBINWAAF-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-4-21(2)25-12-8-9-13-26(25)30-27(34)20-36-29-32-31-28(23-14-16-24(35-3)17-15-23)33(29)19-18-22-10-6-5-7-11-22/h5-17,21H,4,18-20H2,1-3H3,(H,30,34)/t21-/m0/s1.
What are the key properties of N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 500.67 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2401344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).